From 3d91a023ce13ba4b387acc30f4b8c9f696577f18 Mon Sep 17 00:00:00 2001
From: "Ryan M. Richard" <rrichard@ameslab.gov>
Date: Wed, 10 Sep 2025 13:47:50 -0500
Subject: [PATCH] adds pt for creating a molecular grid

---
 .../integration_grids/integration_grids.hpp   | 18 +++++++++
 .../integration_grids/molecular_grid.hpp      | 37 +++++++++++++++++++
 include/simde/simde.hpp                       |  1 +
 .../integration_grids/molecular_grid.cpp      | 24 ++++++++++++
 4 files changed, 80 insertions(+)
 create mode 100644 include/simde/integration_grids/integration_grids.hpp
 create mode 100644 include/simde/integration_grids/molecular_grid.hpp
 create mode 100644 tests/cxx/unit_tests/integration_grids/molecular_grid.cpp

diff --git a/include/simde/integration_grids/integration_grids.hpp b/include/simde/integration_grids/integration_grids.hpp
new file mode 100644
index 0000000..71cf2c4
--- /dev/null
+++ b/include/simde/integration_grids/integration_grids.hpp
@@ -0,0 +1,18 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include <simde/integration_grids/molecular_grid.hpp>
diff --git a/include/simde/integration_grids/molecular_grid.hpp b/include/simde/integration_grids/molecular_grid.hpp
new file mode 100644
index 0000000..178676a
--- /dev/null
+++ b/include/simde/integration_grids/molecular_grid.hpp
@@ -0,0 +1,37 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include <chemist/grid/grid_class.hpp>
+#include <chemist/molecule/molecule.hpp>
+#include <pluginplay/property_type/property_type.hpp>
+
+namespace simde {
+
+DECLARE_PROPERTY_TYPE(MolecularGrid);
+
+PROPERTY_TYPE_INPUTS(MolecularGrid) {
+    using input_type =
+      chemist::ChemistClassTraits<chemist::Molecule>::const_view_type;
+    return pluginplay::declare_input().add_field<input_type>("Molecule");
+}
+
+PROPERTY_TYPE_RESULTS(MolecularGrid) {
+    using result_type = chemist::Grid;
+    return pluginplay::declare_result().add_field<result_type>("Grid");
+}
+
+} // namespace simde
diff --git a/include/simde/simde.hpp b/include/simde/simde.hpp
index b030847..0921dc7 100644
--- a/include/simde/simde.hpp
+++ b/include/simde/simde.hpp
@@ -20,6 +20,7 @@
 #include <simde/density/density.hpp>
 #include <simde/energy/energy.hpp>
 #include <simde/evaluate_braket/evaluate_braket.hpp>
+#include <simde/integration_grids/integration_grids.hpp>
 #include <simde/numerical_methods/numerical_methods.hpp>
 #include <simde/optimize/optimize.hpp>
 #include <simde/quantum_mechanics/quantum_mechanics.hpp>
diff --git a/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp b/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp
new file mode 100644
index 0000000..cd693d4
--- /dev/null
+++ b/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp
@@ -0,0 +1,24 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../test_property_type.hpp"
+#include <simde/integration_grids/molecular_grid.hpp>
+
+using property_type = simde::MolecularGrid;
+
+TEST_CASE("MolecularGrid") {
+    test_property_type<property_type>({"Molecule"}, {"Grid"});
+}